3-[[(Z)-1-hydroxybut-2-enyl]-methylamino]propanoic acid

C8H15NO3 — CID 163948220

IUPAC3-[[(Z)-1-hydroxybut-2-enyl]-methylamino]propanoic acid
SMILESC/C=C\C(O)N(C)CCC(=O)O
InChIInChI=1S/C8H15NO3/c1-3-4-7(10)9(2)6-5-8(11)12/h3-4,7,10H,5-6H2,1-2H3,(H,11,12)/b4-3-
InChIKeyRXAHPPOBNAPOJX-ARJAWSKDSA-N
MW173.21 g/mol
LogP0.29
Rot. Bonds5

About 3-[[(Z)-1-hydroxybut-2-enyl]-methylamino]propanoic acid

3-[[(Z)-1-hydroxybut-2-enyl]-methylamino]propanoic acid (PubChem CID 163948220) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-[[(Z)-1-hydroxybut-2-enyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-1-hydroxybut-2-enyl]-methylamino]propanoic acid
PubChem CID163948220
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name3-[[(Z)-1-hydroxybut-2-enyl]-methylamino]propanoic acid
SMILESC/C=C\C(O)N(C)CCC(=O)O
InChIInChI=1S/C8H15NO3/c1-3-4-7(10)9(2)6-5-8(11)12/h3-4,7,10H,5-6H2,1-2H3,(H,11,12)/b4-3-
InChIKeyRXAHPPOBNAPOJX-ARJAWSKDSA-N
XLogP0.29
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[Ethyl(prop-2-enyl)amino]propanoic acid
CID 61010341
3-[Bis(1-hydroxyprop-2-enyl)amino]propanoic acid
CID 88518767
3-[1-Hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid
CID 88518769
3-[1-Hydroxyprop-2-enyl(pentyl)amino]propanoic acid
CID 88624514
3-(2-hydroxy-5-methylidene-2H-pyrrol-1-yl)propanoic acid
CID 89369310
4-[3-Hydroxypropyl(methyl)amino]but-2-enoic acid
CID 141020199
(E)-4-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid
CID 141448943
(E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid
CID 167151205
3-(2,5-Dihydroxy-2,5-dihydropyrrol-1-yl)propanoic acid
CID 168153516
3-[[(E)-but-2-enyl]-ethylamino]propanoic acid
CID 61010343
4-[3-Hydroxypropyl(propan-2-yl)amino]but-2-enoic acid
CID 76940634
3-[3-Methoxypropyl(prop-2-enyl)amino]propanoic acid
CID 82327959

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-1-hydroxybut-2-enyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[(Z)-1-hydroxybut-2-enyl]-methylamino]propanoic acid (CID 163948220) is 3-[[(Z)-1-hydroxybut-2-enyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-1-hydroxybut-2-enyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[(Z)-1-hydroxybut-2-enyl]-methylamino]propanoic acid is C/C=C\C(O)N(C)CCC(=O)O.
What is the InChIKey of 3-[[(Z)-1-hydroxybut-2-enyl]-methylamino]propanoic acid?
The InChIKey is RXAHPPOBNAPOJX-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-4-7(10)9(2)6-5-8(11)12/h3-4,7,10H,5-6H2,1-2H3,(H,11,12)/b4-3-.
What are the key properties of 3-[[(Z)-1-hydroxybut-2-enyl]-methylamino]propanoic acid?
3-[[(Z)-1-hydroxybut-2-enyl]-methylamino]propanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-1-hydroxybut-2-enyl]-methylamino]propanoic acid is sourced from PubChem (CID 163948220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).